13221-94-8

Basic information

• Product Name: 3-(TERT-BUTYL)-2,4-PENTANEDIONE
• Synonyms: 3-(TERT-BUTYL)-2,4-PENTANEDIONE;3-(tert-Butyl)pentan-2,4-dione, tech grade;3-tert-butylpentane-2,4-dione
• CAS NO: 13221-94-8
• Molecular Formula: C₉H₁₆O₂
• Molecular Weight: 156.22
• Mol File: 13221-94-8.mol
• Article Data: 4

Chemical Properties

• Boiling Point: 205.7°Cat760mmHg
• Flash Point: 73.2°C
• Appearance: /
• Density: 0.909g/cm³
• Vapor Pressure: 0.247mmHg at 25°C
• Refractive Index: 1.422
• PKA: 11.44±0.46(Predicted)
• CAS DataBase Reference: 3-(TERT-BUTYL)-2,4-PENTANEDIONE(CAS DataBase Reference)
• NIST Chemistry Reference: 3-(TERT-BUTYL)-2,4-PENTANEDIONE(13221-94-8)
• EPA Substance Registry System: 3-(TERT-BUTYL)-2,4-PENTANEDIONE(13221-94-8)

Safety Data

• Hazard Codes: Xi
• HazardClass: IRRITANT
• Hazardous Substances Data: 13221-94-8(Hazardous Substances Data)

Usage

Synthesis Reference(s)

Tetrahedron, 35, p. 425, 1979 DOI: 10.1016/0040-4020(79)80083-6Tetrahedron Letters, 7, p. 3599, 1966

InChI:InChI=1/C9H16O2/c1-6(10)8(7(2)11)9(3,4)5/h8H,1-5H3

Upstream product

• 75-65-0 tert-butyl alcohol 
• 123-54-6 acetylacetone 
• 558-17-8 tert-Butyl iodide 
• 115-11-7 isobutene 
• 54008-24-1 (RS)-3-((SR)-1-hydroxy-ethyl)-4,4-dimethyl-pentan-2-one 
• 507-19-7 t-butyl bromide 

Downstream Products

• 544434-53-9 2,5-bis(5-benzyloxycarbonyl-3-tert-butyl-4-methyl-2-pyrrolylmethyl)-3,4-diethyl-1H-pyrrole 
• 173972-07-1 benzyl 5-acetoxymethyl-4-tert-butyl-3-methyl-1H-pyrrole-2-carboxylate 
• 173972-05-9 benzyl 4-tert-butyl-3,5-dimethyl-1H-pyrrole-2-carboxylate 
• 28991-95-9 ethyl 4-tert-butyl-3,5-dimethyl-1H-pyrrole-2-carboxylate 

Relevant articles and documents

tert-butyl-substituted tripyrranes: Insights into the steric and conformational factors that influence porphyrinoid ring formation in the "3 + 1" methodology

The MacDonald "3 + 1" route for porphyrinoid synthesis involves the acid-catalyzed condensation of tripyrranes with monocyclic dialdehydes, followed by an oxidation step. In the present study, yields were found to be greatly diminished when tert-butyl sub

1-(2,2-Dimethylpropyl)-3,5-dimethylbenzene, an Unexpected Side Product

The title compound 4 is formed in fair yield in addition to the oligomers of isobutene during synthesis of 3-tert-butyl-2,4-pentanedione (2) from 2,4-pentanedione (1) with tert-butylalcohol and perchloric acid in nitromethane.Acid-catalyzed condensation of 1 with isooctene 5 is discovered to be responsible for the formation of 4.This reaction yields other meta-neopentyl-substituted benzene derivatives (19,20,21) with several β-diketones.